[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne

C63H76ClF5N12O7S5 — CID 161129133

About [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne

[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne (PubChem CID 161129133) has the molecular formula C63H76ClF5N12O7S5 and a molecular weight of 1404.16 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne
• PubChem CID: 161129133
• Molecular Formula: C63H76ClF5N12O7S5
• Molecular Weight: 1404.16 g/mol
• Exact Mass: 1402.42
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne
• SMILES: C#CC.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(Cl)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2c2ccc(F)s2)CC1
• InChI: InChI=1S/C22H27FN4O2S.C20H25ClN4O2S2.C18H20F4N4O3S2.C3H4/c1-16-13-25-21(14-24-16)26-9-10-27(20(15-26)17-3-5-19(23)6-4-17)22(28)18-7-11-30(2,29)12-8-18;1-14-11-23-19(12-22-14)24-7-8-25(16(13-24)17-3-4-18(21)28-17)20(26)15-5-9-29(2,27)10-6-15;1-31(28)8-4-11(5-9-31)15(27)26-7-6-25(10-12(26)13-2-3-14(19)30-13)17-24-23-16(29-17)18(20,21)22;1-3-2/h3-6,13-14,18,20H,2,7-12,15H2,1H3;3-4,11-12,15-16H,2,5-10,13H2,1H3;2-3,11-12H,1,4-10H2;1H,2H3
• InChIKey: ULYKGPGTJOKDFT-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 212.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.16
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne (CID 161129133) is [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne is C#CC.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(Cl)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C)cn3)CC2c2ccc(F)cc2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2c2ccc(F)s2)CC1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne?

The InChIKey is ULYKGPGTJOKDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S.C20H25ClN4O2S2.C18H20F4N4O3S2.C3H4/c1-16-13-25-21(14-24-16)26-9-10-27(20(15-26)17-3-5-19(23)6-4-17)22(28)18-7-11-30(2,29)12-8-18;1-14-11-23-19(12-22-14)24-7-8-25(16(13-24)17-3-4-18(21)28-17)20(26)15-5-9-29(2,27)10-6-15;1-31(28)8-4-11(5-9-31)15(27)26-7-6-25(10-12(26)13-2-3-14(19)30-13)17-24-23-16(29-17)18(20,21)22;1-3-2/h3-6,13-14,18,20H,2,7-12,15H2,1H3;3-4,11-12,15-16H,2,5-10,13H2,1H3;2-3,11-12H,1,4-10H2;1H,2H3.

What are the key properties of [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne?

[2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne has a molecular weight of 1404.16 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(4-fluorophenyl)-4-(5-methylpyrazin-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;prop-1-yne is sourced from PubChem (CID 161129133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).